Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1406833 | Journal of Molecular Structure | 2010 | 8 Pages |
Abstract
Crystallographic and solid CPMAS NMR studies were performed on the (4S,7R)-enantiomer as well as on the (4S,7R)- and (4R,7S)-7,8,8-trimethyl-4,5,6,7-tetrahydro-4,7-methano-2H-indazole racemate. Both crystallize with six independent molecules forming two trimers. Assignment of the 13C chemical shifts to the six molecules, slighting differing in geometry, was carried out by comparison with GIAO/B3LYP/6-31G(d) calculations.
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Glenn P.A. Yap, Rosa M. Claramunt, Concepción López, M. Ángeles GarcÃa, Carlos Pérez-Medina, Ibon Alkorta, José Elguero,